HEADER PEPTIDE NUCLEIC ACID 14-MAY-99 XXXX TITLE CRYSTAL STRUCTURE OF BACKBONE MODIFIED PNA HEXAMER KEYWDS DOUBLE STRANDED HELIX, P-FORM, RIGHT AND LEFT HANDED HELIX, PEPTIDE KEYWDS 2 NUCLEIC ACID EXPDTA X-RAY DIFFRACTION AUTHOR G.HAIMA,H.RASMUSSEN,G.SCHMIDT,D.K.JENSEN,J.S.KASTRUP,P.W.STAFSHEDE, AUTHOR 2 B.NORDEN,O.BUCHARDT,P.E.NIELSEN JRNL AUTH G.HAIMA,H.RASMUSSEN,G.SCHMIDT,D.K.JENSEN,J.S.KASTRUP, JRNL AUTH 2 P.W.STAFSHEDE,B.NORDEN,O.BUCHARDT,P.E.NIELSEN JRNL TITL PEPTIDE NUCLEIC ACIDS (PNA) DERIVED FROM JRNL TITL 2 N-(N-METHYLAMINOETHYL)GLYCINE. SYNTHESIS, HYBRIDIZATION AND JRNL TITL 3 STRUCTURAL PROPERTIES JRNL REF NEW J.CHEM. V. 23 833 1999 JRNL REFN ISSN 1144-0546 JRNL DOI 10.1039/A902091H REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.RASMUSSEN,J.S.KASTRUP,J.N.NIELSEN,J.M.NIELSEN,P.E.NIELSEN REMARK 1 TITL CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID (PNA) DUPLEX AT REMARK 1 TITL 2 1.7 A RESOLUTION. REMARK 1 REF NAT.STRUCT.BIOL. V. 4 98 1997 REMARK 1 REFN ISSN 1072-8368 SEQRES 1 A 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 B 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 C 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 D 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 E 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 F 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 G 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 H 7 CP1 GPN TP1 APN CP1 GPN LYS HETNAM CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE HETNAM TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE FORMUL 1 CP1 16(C11 H17 N5 O4) FORMUL 1 GPN 16(C11 H16 N7 O4 1+) FORMUL 1 TP1 8(C12 H18 N4 O5) FORMUL 1 APN 8(C11 H16 N7 O3 1+) FORMUL 9 HOH *203(H2 O) LINK C' ACP1 A 1 N1'AGPN A 2 1555 1555 1.34 LINK C' BCP1 A 1 N1'BGPN A 2 1555 1555 1.33 LINK C' GPN A 2 N1' TP1 A 3 1555 1555 1.34 LINK C' ATP1 A 3 N1'AAPN A 4 1555 1555 1.34 LINK C' BTP1 A 3 N1'BAPN A 4 1555 1555 1.33 LINK C' APN A 4 N1' CP1 A 5 1555 1555 1.34 LINK C' CP1 A 5 N1' GPN A 6 1555 1555 1.34 LINK C' GPN A 6 N LYS A 7 1555 1555 1.30 LINK C' ACP1 B 1 N1'AGPN B 2 1555 1555 1.34 LINK C' BCP1 B 1 N1'BGPN B 2 1555 1555 1.33 LINK C' GPN B 2 N1' TP1 B 3 1555 1555 1.33 LINK C' ATP1 B 3 N1'AAPN B 4 1555 1555 1.34 LINK C' BTP1 B 3 N1'BAPN B 4 1555 1555 1.34 LINK C' APN B 4 N1' CP1 B 5 1555 1555 1.32 LINK C' CP1 B 5 N1' GPN B 6 1555 1555 1.35 LINK C' GPN B 6 N LYS B 7 1555 1555 1.33 LINK C' ACP1 C 1 N1'AGPN C 2 1555 1555 1.34 LINK C' BCP1 C 1 N1'BGPN C 2 1555 1555 1.35 LINK C' GPN C 2 N1' TP1 C 3 1555 1555 1.34 LINK C' ATP1 C 3 N1'AAPN C 4 1555 1555 1.33 LINK C' BTP1 C 3 N1'BAPN C 4 1555 1555 1.33 LINK C' APN C 4 N1' CP1 C 5 1555 1555 1.34 LINK C' CP1 C 5 N1' GPN C 6 1555 1555 1.34 LINK C' GPN C 6 N LYS C 7 1555 1555 1.33 LINK C' ACP1 D 1 N1'AGPN D 2 1555 1555 1.33 LINK C' BCP1 D 1 N1'BGPN D 2 1555 1555 1.34 LINK C' GPN D 2 N1' TP1 D 3 1555 1555 1.34 LINK C' ATP1 D 3 N1'AAPN D 4 1555 1555 1.34 LINK C' BTP1 D 3 N1'BAPN D 4 1555 1555 1.33 LINK C' APN D 4 N1' CP1 D 5 1555 1555 1.34 LINK C' CP1 D 5 N1' GPN D 6 1555 1555 1.34 LINK C' GPN D 6 N LYS D 7 1555 1555 1.32 LINK C' ACP1 E 1 N1'AGPN E 2 1555 1555 1.34 LINK C' BCP1 E 1 N1'BGPN E 2 1555 1555 1.35 LINK C' GPN E 2 N1' TP1 E 3 1555 1555 1.32 LINK C' ATP1 E 3 N1'AAPN E 4 1555 1555 1.34 LINK C' BTP1 E 3 N1'BAPN E 4 1555 1555 1.33 LINK C' APN E 4 N1' CP1 E 5 1555 1555 1.34 LINK C' CP1 E 5 N1' GPN E 6 1555 1555 1.36 LINK C' GPN E 6 N LYS E 7 1555 1555 1.33 LINK C' ACP1 F 1 N1'AGPN F 2 1555 1555 1.34 LINK C' BCP1 F 1 N1'BGPN F 2 1555 1555 1.34 LINK C' GPN F 2 N1' TP1 F 3 1555 1555 1.34 LINK C' ATP1 F 3 N1'AAPN F 4 1555 1555 1.34 LINK C' BTP1 F 3 N1'BAPN F 4 1555 1555 1.33 LINK C' APN F 4 N1' CP1 F 5 1555 1555 1.33 LINK C' CP1 F 5 N1' GPN F 6 1555 1555 1.35 LINK C' GPN F 6 N LYS F 7 1555 1555 1.32 LINK C' ACP1 G 1 N1'AGPN G 2 1555 1555 1.33 LINK C' BCP1 G 1 N1'BGPN G 2 1555 1555 1.33 LINK C' GPN G 2 N1' TP1 G 3 1555 1555 1.34 LINK C' ATP1 G 3 N1'AAPN G 4 1555 1555 1.33 LINK C' BTP1 G 3 N1'BAPN G 4 1555 1555 1.34 LINK C' APN G 4 N1' CP1 G 5 1555 1555 1.33 LINK C' CP1 G 5 N1' GPN G 6 1555 1555 1.33 LINK C' GPN G 6 N LYS G 7 1555 1555 1.36 LINK C' ACP1 H 1 N1'AGPN H 2 1555 1555 1.33 LINK C' BCP1 H 1 N1'BGPN H 2 1555 1555 1.34 LINK C' GPN H 2 N1' TP1 H 3 1555 1555 1.33 LINK C' ATP1 H 3 N1'AAPN H 4 1555 1555 1.34 LINK C' BTP1 H 3 N1'BAPN H 4 1555 1555 1.33 LINK C' APN H 4 N1' CP1 H 5 1555 1555 1.34 LINK C' CP1 H 5 N1' GPN H 6 1555 1555 1.33 LINK C' GPN H 6 N LYS H 7 1555 1555 1.33 LINK OXT LYS G 7 C5 CP1 E 1 1555 1555 1.91 CRYST1 48.950 31.140 50.390 90.00 110.85 90.00 P 1 21 1 16 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.020429 0.000000 0.007781 0.00000 SCALE2 0.000000 0.032113 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021236 0.00000 MODEL 1 HETATM 1 C8' CP1 E 1 26.207 3.623 3.996 1.00 20.54 C HETATM 2 C7' CP1 E 1 25.582 4.940 4.534 1.00 28.25 C HETATM 3 O7' CP1 E 1 24.911 4.941 5.584 1.00 21.57 O HETATM 4 C5'ACP1 E 1 25.303 7.432 4.192 0.50 28.47 C HETATM 5 C5'BCP1 E 1 25.115 7.338 4.178 0.50 25.13 C HETATM 6 C' ACP1 E 1 23.846 7.831 4.467 0.50 27.64 C HETATM 7 C' BCP1 E 1 23.650 7.336 3.749 0.50 22.79 C HETATM 8 O1'ACP1 E 1 23.596 8.358 5.553 0.50 27.91 O HETATM 9 O1'BCP1 E 1 23.237 6.492 2.951 0.50 18.53 O HETATM 10 N4' CP1 E 1 25.783 6.092 3.828 1.00 30.64 N HETATM 11 C3' CP1 E 1 26.753 6.209 2.718 1.00 29.82 C HETATM 12 C2' CP1 E 1 28.066 6.660 3.393 1.00 28.14 C HETATM 13 N1' CP1 E 1 29.152 5.801 2.978 1.00 28.19 N HETATM 14 C1' CP1 E 1 29.771 5.897 1.627 1.00 24.62 C HETATM 15 N1 CP1 E 1 25.951 2.425 4.824 1.00 20.21 N HETATM 16 C2 CP1 E 1 24.656 1.876 4.741 1.00 22.70 C HETATM 17 N3 CP1 E 1 24.360 0.798 5.501 1.00 20.61 N HETATM 18 C4 CP1 E 1 25.271 0.261 6.314 1.00 20.79 C HETATM 19 C5 CP1 E 1 26.590 0.797 6.426 1.00 19.07 C HETATM 20 C6 CP1 E 1 26.879 1.874 5.666 1.00 17.98 C HETATM 21 O2 CP1 E 1 23.791 2.347 3.999 1.00 24.85 O HETATM 22 N4 CP1 E 1 24.936 -0.795 7.044 1.00 24.55 N HETATM 23 C8' GPN E 2 21.487 4.724 5.750 1.00 19.88 C HETATM 24 C7' GPN E 2 20.810 5.891 6.468 1.00 20.77 C HETATM 25 O7' GPN E 2 20.601 5.832 7.689 1.00 13.08 O HETATM 26 C5' GPN E 2 19.703 8.069 6.410 1.00 11.51 C HETATM 27 C' GPN E 2 18.205 7.818 6.455 1.00 10.82 C HETATM 28 O1' GPN E 2 17.652 7.049 5.682 1.00 15.90 O HETATM 29 N4' GPN E 2 20.403 6.975 5.768 1.00 19.85 N HETATM 30 C3'AGPN E 2 20.489 7.078 4.297 0.50 18.81 C HETATM 31 C3'BGPN E 2 20.552 7.159 4.318 0.50 17.06 C HETATM 32 C2'AGPN E 2 21.492 8.154 3.862 0.50 21.09 C HETATM 33 C2'BGPN E 2 21.436 8.394 4.023 0.50 17.29 C HETATM 34 N1'AGPN E 2 22.849 7.675 3.585 0.50 26.06 N HETATM 35 N1'BGPN E 2 22.853 8.246 4.336 0.50 20.11 N HETATM 36 N9 GPN E 2 21.589 3.573 6.651 1.00 21.54 N HETATM 37 C8 GPN E 2 22.707 3.111 7.275 1.00 19.53 C HETATM 38 N7 GPN E 2 22.485 2.073 8.008 1.00 23.98 N HETATM 39 C5 GPN E 2 21.119 1.818 7.861 1.00 20.42 C HETATM 40 C6 GPN E 2 20.306 0.805 8.440 1.00 20.98 C HETATM 41 O6 GPN E 2 20.635 -0.093 9.209 1.00 29.86 O HETATM 42 N1 GPN E 2 18.983 0.898 8.040 1.00 19.28 N HETATM 43 C2 GPN E 2 18.486 1.866 7.190 1.00 14.34 C HETATM 44 N2 GPN E 2 17.187 1.791 6.931 1.00 6.90 N HETATM 45 N3 GPN E 2 19.243 2.825 6.639 1.00 16.58 N HETATM 46 C4 GPN E 2 20.550 2.742 7.030 1.00 19.87 C HETATM 47 C8' TP1 E 3 17.041 5.056 8.853 1.00 14.88 C HETATM 48 C7' TP1 E 3 16.286 6.046 9.766 1.00 17.11 C HETATM 49 O7' TP1 E 3 16.320 5.908 10.987 1.00 19.49 O HETATM 50 C5'ATP1 E 3 14.957 8.088 9.958 0.50 12.71 C HETATM 51 C5'BTP1 E 3 14.608 7.827 9.923 0.50 18.86 C HETATM 52 C' ATP1 E 3 13.538 7.860 10.407 0.50 9.79 C HETATM 53 C' BTP1 E 3 13.291 7.057 9.898 0.50 20.24 C HETATM 54 O1'ATP1 E 3 13.068 8.699 11.159 0.50 7.91 O HETATM 55 O1'BTP1 E 3 13.162 6.033 9.215 0.50 22.68 O HETATM 56 N4' TP1 E 3 15.572 7.022 9.193 1.00 16.75 N HETATM 57 C3' TP1 E 3 15.477 7.227 7.740 1.00 16.98 C HETATM 58 C2' TP1 E 3 16.079 8.578 7.325 1.00 9.12 C HETATM 59 N1' TP1 E 3 17.518 8.435 7.394 1.00 7.95 N HETATM 60 C1' TP1 E 3 18.074 9.029 8.635 1.00 8.06 C HETATM 61 N1 TP1 E 3 17.773 4.089 9.687 1.00 14.09 N HETATM 62 C6 TP1 E 3 19.098 4.216 9.997 1.00 13.84 C HETATM 63 C2 TP1 E 3 17.018 3.010 10.184 1.00 14.74 C HETATM 64 O2 TP1 E 3 15.809 2.864 9.957 1.00 21.68 O HETATM 65 N3 TP1 E 3 17.678 2.109 11.000 1.00 10.61 N HETATM 66 C4 TP1 E 3 19.015 2.181 11.342 1.00 15.83 C HETATM 67 O4 TP1 E 3 19.507 1.322 12.064 1.00 15.21 O HETATM 68 C5 TP1 E 3 19.728 3.319 10.764 1.00 16.07 C HETATM 69 C5M TP1 E 3 21.190 3.535 11.056 1.00 15.25 C HETATM 70 C8' APN E 4 13.486 4.042 12.332 1.00 14.19 C HETATM 71 C7' APN E 4 12.584 4.934 13.183 1.00 19.58 C HETATM 72 O7' APN E 4 12.838 5.131 14.381 1.00 23.97 O HETATM 73 C5' APN E 4 10.512 6.212 13.446 1.00 17.23 C HETATM 74 C' APN E 4 9.393 5.314 13.959 1.00 17.50 C HETATM 75 O1' APN E 4 9.222 4.202 13.458 1.00 18.24 O HETATM 76 N4' APN E 4 11.486 5.480 12.645 1.00 18.39 N HETATM 77 C3'AAPN E 4 11.148 5.302 11.224 0.50 17.35 C HETATM 78 C3'BAPN E 4 11.089 5.373 11.245 0.50 21.45 C HETATM 79 C2'AAPN E 4 11.447 6.582 10.407 0.50 14.96 C HETATM 80 C2'BAPN E 4 11.005 6.811 10.664 0.50 22.30 C HETATM 81 N1'AAPN E 4 12.842 6.785 10.014 0.50 12.27 N HETATM 82 N1'BAPN E 4 12.285 7.515 10.631 0.50 22.83 N HETATM 83 N9 APN E 4 14.493 3.403 13.166 1.00 15.49 N HETATM 84 C8 APN E 4 15.819 3.709 13.242 1.00 12.62 C HETATM 85 N7 APN E 4 16.477 2.972 14.081 1.00 17.48 N HETATM 86 C5 APN E 4 15.522 2.107 14.607 1.00 16.48 C HETATM 87 C6 APN E 4 15.588 1.076 15.557 1.00 14.64 C HETATM 88 N6 APN E 4 16.704 0.717 16.181 1.00 12.04 N HETATM 89 N1 APN E 4 14.449 0.428 15.843 1.00 14.70 N HETATM 90 C2 APN E 4 13.314 0.778 15.240 1.00 9.66 C HETATM 91 N3 APN E 4 13.124 1.714 14.336 1.00 16.15 N HETATM 92 C4 APN E 4 14.295 2.357 14.056 1.00 17.42 C HETATM 93 C8' CP1 E 5 10.587 2.987 16.849 1.00 21.65 C HETATM 94 C7' CP1 E 5 9.699 3.836 17.762 1.00 24.21 C HETATM 95 O7' CP1 E 5 10.130 4.214 18.863 1.00 29.07 O HETATM 96 C5' CP1 E 5 7.640 5.024 18.277 1.00 27.06 C HETATM 97 C' CP1 E 5 6.929 4.287 19.412 1.00 32.88 C HETATM 98 O1' CP1 E 5 6.478 4.964 20.335 1.00 31.68 O HETATM 99 N4' CP1 E 5 8.457 4.193 17.408 1.00 22.08 N HETATM 100 C3' CP1 E 5 7.768 3.825 16.193 1.00 16.76 C HETATM 101 C2' CP1 E 5 7.421 5.127 15.443 1.00 17.96 C HETATM 102 N1' CP1 E 5 8.635 5.794 14.960 1.00 18.66 N HETATM 103 C1' CP1 E 5 8.911 7.102 15.646 1.00 17.21 C HETATM 104 N1 CP1 E 5 11.932 2.812 17.444 1.00 21.76 N HETATM 105 C2 CP1 E 5 12.082 1.732 18.334 1.00 21.85 C HETATM 106 N3 CP1 E 5 13.288 1.526 18.925 1.00 17.34 N HETATM 107 C4 CP1 E 5 14.306 2.338 18.668 1.00 18.75 C HETATM 108 C5 CP1 E 5 14.184 3.439 17.773 1.00 17.30 C HETATM 109 C6 CP1 E 5 12.985 3.638 17.191 1.00 20.51 C HETATM 110 O2 CP1 E 5 11.144 0.976 18.585 1.00 18.22 O HETATM 111 N4 CP1 E 5 15.476 2.103 19.262 1.00 26.04 N HETATM 112 C8' GPN E 6 9.785 2.030 21.414 1.00 27.62 C HETATM 113 C7' GPN E 6 8.809 2.694 22.380 1.00 36.80 C HETATM 114 O7' GPN E 6 9.227 3.450 23.269 1.00 40.11 O HETATM 115 C5' GPN E 6 6.531 2.894 23.268 1.00 43.40 C HETATM 116 C' GPN E 6 6.676 2.140 24.582 1.00 44.81 C HETATM 117 O1' GPN E 6 7.154 1.040 24.734 1.00 42.36 O HETATM 118 N4' GPN E 6 7.504 2.413 22.293 1.00 37.12 N HETATM 119 C3' GPN E 6 6.971 1.448 21.348 1.00 40.71 C HETATM 120 C2' GPN E 6 6.100 2.222 20.412 1.00 39.11 C HETATM 121 N1' GPN E 6 6.868 2.933 19.401 1.00 38.42 N HETATM 122 N9 GPN E 6 11.164 2.217 21.916 1.00 25.51 N HETATM 123 C8 GPN E 6 12.053 3.151 21.512 1.00 21.16 C HETATM 124 N7 GPN E 6 13.192 3.070 22.135 1.00 27.58 N HETATM 125 C5 GPN E 6 13.049 2.008 23.019 1.00 22.13 C HETATM 126 C6 GPN E 6 13.970 1.463 23.952 1.00 22.26 C HETATM 127 O6 GPN E 6 15.128 1.808 24.181 1.00 25.59 O HETATM 128 N1 GPN E 6 13.423 0.410 24.649 1.00 20.56 N HETATM 129 C2 GPN E 6 12.148 -0.083 24.472 1.00 18.26 C HETATM 130 N2 GPN E 6 11.783 -1.111 25.219 1.00 11.92 N HETATM 131 N3 GPN E 6 11.286 0.420 23.600 1.00 21.78 N HETATM 132 C4 GPN E 6 11.805 1.467 22.898 1.00 22.72 C ATOM 133 N LYS E 7 6.161 2.962 25.488 1.00 50.51 N ATOM 134 CA LYS E 7 5.902 2.787 26.967 1.00 54.41 C ATOM 135 C LYS E 7 6.918 3.187 28.090 1.00 56.36 C ATOM 136 O LYS E 7 7.130 2.313 29.108 1.00 55.76 O ATOM 137 CB LYS E 7 5.551 1.348 27.185 1.00 56.32 C ATOM 138 CG LYS E 7 4.157 1.208 27.831 1.00 58.23 C ATOM 139 CD LYS E 7 3.438 0.204 27.020 1.00 61.36 C ATOM 140 CE LYS E 7 2.660 0.910 25.890 1.00 61.40 C ATOM 141 NZ LYS E 7 3.365 0.853 24.619 1.00 60.17 N ATOM 142 OXT LYS E 7 7.433 4.499 27.892 1.00 57.02 O TER 143 LYS E 7 HETATM 144 C8' CP1 F 1 14.845 -3.754 28.689 1.00 18.17 C HETATM 145 C7' CP1 F 1 14.515 -4.986 27.829 1.00 26.99 C HETATM 146 O7' CP1 F 1 14.819 -4.988 26.630 1.00 29.18 O HETATM 147 C5'ACP1 F 1 13.500 -7.297 27.810 0.50 30.31 C HETATM 148 C5'BCP1 F 1 13.595 -7.225 27.627 0.50 29.23 C HETATM 149 C' ACP1 F 1 12.761 -7.365 26.491 0.50 31.10 C HETATM 150 C' BCP1 F 1 12.210 -7.158 27.014 0.50 29.70 C HETATM 151 O1'ACP1 F 1 13.405 -7.726 25.507 0.50 32.98 O HETATM 152 O1'BCP1 F 1 11.231 -6.753 27.649 0.50 31.28 O HETATM 153 N4' CP1 F 1 13.936 -6.064 28.421 1.00 28.88 N HETATM 154 C3' CP1 F 1 13.704 -6.383 29.860 1.00 32.46 C HETATM 155 C2' CP1 F 1 12.843 -5.522 30.837 1.00 36.42 C HETATM 156 N1' CP1 F 1 13.712 -4.759 31.736 1.00 34.22 N HETATM 157 C1' CP1 F 1 14.039 -5.132 33.159 1.00 35.09 C HETATM 158 N1 CP1 F 1 15.441 -2.601 27.955 1.00 14.98 N HETATM 159 C2 CP1 F 1 14.592 -1.862 27.115 1.00 14.00 C HETATM 160 N3 CP1 F 1 15.109 -0.825 26.422 1.00 10.18 N HETATM 161 C4 CP1 F 1 16.398 -0.501 26.529 1.00 16.25 C HETATM 162 C5 CP1 F 1 17.277 -1.242 27.368 1.00 16.38 C HETATM 163 C6 CP1 F 1 16.755 -2.275 28.057 1.00 11.43 C HETATM 164 O2 CP1 F 1 13.392 -2.126 26.995 1.00 17.52 O HETATM 165 N4 CP1 F 1 16.885 0.528 25.834 1.00 16.66 N HETATM 166 C8' GPN F 2 12.655 -4.276 24.029 1.00 16.00 C HETATM 167 C7' GPN F 2 12.525 -5.398 22.988 1.00 24.26 C HETATM 168 O7' GPN F 2 13.275 -5.470 22.006 1.00 21.48 O HETATM 169 C5' GPN F 2 11.348 -7.351 22.145 1.00 23.43 C HETATM 170 C' GPN F 2 10.418 -6.902 21.032 1.00 22.72 C HETATM 171 O1' GPN F 2 9.581 -6.016 21.195 1.00 23.87 O HETATM 172 N4' GPN F 2 11.562 -6.312 23.119 1.00 23.59 N HETATM 173 C3'AGPN F 2 10.555 -6.219 24.166 0.50 26.12 C HETATM 174 C3'BGPN F 2 10.612 -6.351 24.213 0.50 25.04 C HETATM 175 C2'AGPN F 2 10.696 -7.348 25.165 0.50 30.60 C HETATM 176 C2'BGPN F 2 10.881 -7.616 25.018 0.50 28.62 C HETATM 177 N1'AGPN F 2 11.457 -7.080 26.388 0.50 32.17 N HETATM 178 N1'BGPN F 2 12.140 -7.566 25.743 0.50 29.74 N HETATM 179 N9 GPN F 2 13.570 -3.250 23.533 1.00 18.81 N HETATM 180 C8 GPN F 2 14.873 -3.016 23.924 1.00 15.34 C HETATM 181 N7 GPN F 2 15.417 -2.027 23.281 1.00 16.35 N HETATM 182 C5 GPN F 2 14.411 -1.554 22.418 1.00 14.42 C HETATM 183 C6 GPN F 2 14.447 -0.498 21.471 1.00 15.88 C HETATM 184 O6 GPN F 2 15.375 0.254 21.222 1.00 17.16 O HETATM 185 N1 GPN F 2 13.253 -0.355 20.790 1.00 18.31 N HETATM 186 C2 GPN F 2 12.141 -1.159 20.994 1.00 17.26 C HETATM 187 N2 GPN F 2 11.088 -0.886 20.232 1.00 15.01 N HETATM 188 N3 GPN F 2 12.098 -2.160 21.886 1.00 12.49 N HETATM 189 C4 GPN F 2 13.270 -2.299 22.556 1.00 15.57 C HETATM 190 C8' TP1 F 3 11.795 -4.250 18.677 1.00 16.11 C HETATM 191 C7' TP1 F 3 11.769 -5.204 17.444 1.00 18.73 C HETATM 192 O7' TP1 F 3 12.721 -5.212 16.633 1.00 16.46 O HETATM 193 C5'ATP1 F 3 10.672 -6.904 16.114 0.50 11.70 C HETATM 194 C5'BTP1 F 3 10.364 -6.477 15.919 0.50 16.89 C HETATM 195 C' ATP1 F 3 10.077 -6.443 14.793 0.50 12.34 C HETATM 196 C' BTP1 F 3 9.575 -5.380 15.185 0.50 19.07 C HETATM 197 O1'ATP1 F 3 10.287 -7.142 13.804 0.50 7.94 O HETATM 198 O1'BTP1 F 3 9.317 -4.270 15.682 0.50 18.75 O HETATM 199 N4' TP1 F 3 10.692 -5.977 17.234 1.00 13.86 N HETATM 200 C3' TP1 F 3 9.554 -6.132 18.141 1.00 19.92 C HETATM 201 C2' TP1 F 3 9.609 -7.503 18.796 1.00 22.76 C HETATM 202 N1' TP1 F 3 10.610 -7.519 19.861 1.00 23.43 N HETATM 203 C1' TP1 F 3 11.708 -8.475 19.521 1.00 20.46 C HETATM 204 N1 TP1 F 3 13.046 -3.462 18.650 1.00 15.61 N HETATM 205 C6 TP1 F 3 14.156 -3.795 19.385 1.00 9.82 C HETATM 206 C2 TP1 F 3 13.065 -2.364 17.796 1.00 12.01 C HETATM 207 O2 TP1 F 3 12.100 -2.030 17.098 1.00 15.53 O HETATM 208 N3 TP1 F 3 14.260 -1.662 17.770 1.00 10.33 N HETATM 209 C4 TP1 F 3 15.405 -1.951 18.486 1.00 5.95 C HETATM 210 O4 TP1 F 3 16.406 -1.269 18.387 1.00 12.82 O HETATM 211 C5 TP1 F 3 15.284 -3.096 19.319 1.00 4.21 C HETATM 212 C5M TP1 F 3 16.420 -3.524 20.171 1.00 4.40 C HETATM 213 C8' APN F 4 12.025 -3.041 13.733 1.00 13.75 C HETATM 214 C7' APN F 4 11.852 -3.864 12.458 1.00 16.04 C HETATM 215 O7' APN F 4 12.835 -4.220 11.805 1.00 22.76 O HETATM 216 C5' APN F 4 10.396 -4.833 10.734 1.00 7.37 C HETATM 217 C' APN F 4 10.183 -3.837 9.605 1.00 11.16 C HETATM 218 O1' APN F 4 9.905 -2.661 9.821 1.00 12.90 O HETATM 219 N4' APN F 4 10.621 -4.170 12.008 1.00 15.60 N HETATM 220 C3'AAPN F 4 9.401 -3.736 12.700 0.50 15.04 C HETATM 221 C3'BAPN F 4 9.389 -3.675 12.638 0.50 16.69 C HETATM 222 C2'AAPN F 4 8.711 -4.878 13.473 0.50 14.83 C HETATM 223 C2'BAPN F 4 8.462 -4.819 13.088 0.50 18.90 C HETATM 224 N1'AAPN F 4 9.371 -5.306 14.703 0.50 14.47 N HETATM 225 N1'BAPN F 4 9.166 -5.731 13.969 0.50 19.41 N HETATM 226 N9 APN F 4 13.416 -2.640 13.889 1.00 15.51 N HETATM 227 C8 APN F 4 14.325 -3.141 14.777 1.00 16.25 C HETATM 228 N7 APN F 4 15.498 -2.584 14.691 1.00 18.89 N HETATM 229 C5 APN F 4 15.366 -1.647 13.673 1.00 16.75 C HETATM 230 C6 APN F 4 16.255 -0.743 13.106 1.00 18.05 C HETATM 231 N6 APN F 4 17.527 -0.628 13.498 1.00 17.84 N HETATM 232 N1 APN F 4 15.794 0.043 12.112 1.00 22.59 N HETATM 233 C2 APN F 4 14.538 -0.073 11.717 1.00 20.47 C HETATM 234 N3 APN F 4 13.613 -0.890 12.179 1.00 21.59 N HETATM 235 C4 APN F 4 14.097 -1.662 13.173 1.00 17.61 C HETATM 236 C8' CP1 F 5 13.441 -1.972 8.554 1.00 21.53 C HETATM 237 C7' CP1 F 5 13.356 -2.767 7.237 1.00 20.12 C HETATM 238 O7' CP1 F 5 14.372 -3.299 6.760 1.00 25.70 O HETATM 239 C5' CP1 F 5 12.098 -3.654 5.362 1.00 21.18 C HETATM 240 C' CP1 F 5 12.521 -2.935 4.077 1.00 24.87 C HETATM 241 O1' CP1 F 5 12.787 -3.625 3.083 1.00 28.09 O HETATM 242 N4' CP1 F 5 12.202 -2.885 6.589 1.00 16.50 N HETATM 243 C3' CP1 F 5 10.958 -2.282 7.021 1.00 13.34 C HETATM 244 C2' CP1 F 5 9.959 -3.444 7.236 1.00 18.95 C HETATM 245 N1' CP1 F 5 10.349 -4.289 8.369 1.00 10.06 N HETATM 246 C1' CP1 F 5 10.785 -5.638 7.863 1.00 4.40 C HETATM 247 N1 CP1 F 5 14.813 -2.062 9.106 1.00 15.42 N HETATM 248 C2 CP1 F 5 15.723 -1.113 8.648 1.00 16.05 C HETATM 249 N3 CP1 F 5 17.020 -1.137 9.091 1.00 17.13 N HETATM 250 C4 CP1 F 5 17.413 -2.075 9.971 1.00 19.49 C HETATM 251 C5 CP1 F 5 16.484 -3.082 10.452 1.00 17.79 C HETATM 252 C6 CP1 F 5 15.210 -3.026 9.988 1.00 18.79 C HETATM 253 O2 CP1 F 5 15.378 -0.252 7.848 1.00 19.26 O HETATM 254 N4 CP1 F 5 18.692 -2.034 10.363 1.00 18.44 N HETATM 255 C8' GPN F 6 16.335 -1.330 4.819 1.00 18.99 C HETATM 256 C7' GPN F 6 16.232 -1.913 3.429 1.00 23.81 C HETATM 257 O7' GPN F 6 17.008 -2.802 3.076 1.00 30.93 O HETATM 258 C5' GPN F 6 15.259 -1.871 1.203 1.00 34.15 C HETATM 259 C' GPN F 6 16.429 -1.293 0.382 1.00 39.01 C HETATM 260 O1' GPN F 6 17.067 -0.264 0.679 1.00 42.37 O HETATM 261 N4' GPN F 6 15.319 -1.447 2.588 1.00 23.64 N HETATM 262 C3' GPN F 6 14.394 -0.364 2.913 1.00 18.00 C HETATM 263 C2' GPN F 6 12.927 -0.832 2.864 1.00 19.02 C HETATM 264 N1' GPN F 6 12.534 -1.583 4.044 1.00 15.92 N HETATM 265 N9 GPN F 6 17.586 -1.780 5.458 1.00 10.08 N HETATM 266 C8 GPN F 6 17.743 -2.806 6.339 1.00 10.72 C HETATM 267 N7 GPN F 6 18.972 -2.947 6.733 1.00 16.46 N HETATM 268 C5 GPN F 6 19.677 -1.959 6.072 1.00 10.74 C HETATM 269 C6 GPN F 6 21.066 -1.635 6.111 1.00 11.81 C HETATM 270 O6 GPN F 6 21.972 -2.152 6.755 1.00 14.64 O HETATM 271 N1 GPN F 6 21.362 -0.573 5.285 1.00 10.38 N HETATM 272 C2 GPN F 6 20.448 0.114 4.517 1.00 11.65 C HETATM 273 N2 GPN F 6 20.941 1.109 3.783 1.00 11.81 N HETATM 274 N3 GPN F 6 19.137 -0.188 4.480 1.00 12.50 N HETATM 275 C4 GPN F 6 18.825 -1.235 5.284 1.00 10.71 C ATOM 276 N LYS F 7 16.571 -2.100 -0.648 1.00 43.28 N ATOM 277 CA LYS F 7 17.473 -2.125 -1.757 1.00 46.30 C ATOM 278 C LYS F 7 18.661 -3.034 -1.454 1.00 48.12 C ATOM 279 O LYS F 7 19.795 -2.601 -1.348 1.00 51.95 O ATOM 280 CB LYS F 7 17.911 -0.706 -2.134 1.00 48.85 C ATOM 281 CG LYS F 7 17.169 -0.351 -3.405 1.00 53.56 C ATOM 282 CD LYS F 7 17.318 1.220 -3.577 1.00 55.31 C ATOM 283 CE LYS F 7 17.900 1.854 -4.937 1.00 59.29 C ATOM 284 NZ LYS F 7 16.969 2.769 -5.596 1.00 60.25 N ATOM 285 OXT LYS F 7 18.369 -4.324 -1.334 1.00 47.64 O TER 286 LYS F 7 HETATM 287 O HOH E 101 27.497 -2.056 8.097 1.00 20.42 O HETATM 288 O HOH E 107 17.409 4.185 19.778 1.00 39.03 O HETATM 289 O HOH E 111 18.248 4.755 4.731 1.00 34.52 O HETATM 290 O HOH E 128 19.222 3.669 2.103 1.00 51.72 O HETATM 291 O HOH E 137 8.857 0.262 24.152 1.00 29.86 O HETATM 292 O HOH E 168 22.766 -2.235 9.879 1.00 46.47 O HETATM 293 O HOH E 189 18.499 4.222 15.972 1.00 59.73 O HETATM 294 O HOH E 193 15.055 3.220 5.118 1.00 34.99 O HETATM 295 O HOH E 199 13.674 4.466 8.143 1.00 23.20 O HETATM 296 O HOH E 218 22.552 -1.003 16.887 1.00 42.28 O HETATM 297 O HOH E 223 19.798 1.884 17.985 1.00 32.55 O HETATM 298 O HOH E 234 25.739 -3.673 11.954 1.00 54.54 O HETATM 299 O HOH E 235 23.072 -0.964 13.109 1.00 58.25 O HETATM 300 O HOH E 244 19.331 7.489 11.418 1.00 50.49 O HETATM 301 O HOH E 252 12.508 7.292 17.434 1.00 33.72 O HETATM 302 O HOH E 264 13.187 1.778 8.960 1.00 19.93 O HETATM 303 O HOH E 271 14.216 9.203 13.405 1.00 42.64 O HETATM 304 O HOH E 298 3.524 0.382 21.989 1.00 44.97 O HETATM 305 O HOH E 300 7.982 5.892 11.082 1.00 45.37 O HETATM 306 O HOH E 307 10.390 1.981 12.481 1.00 60.91 O HETATM 307 O HOH F 109 14.641 -4.891 -0.342 1.00 38.80 O HETATM 308 O HOH F 116 19.506 -3.880 12.666 1.00 28.97 O HETATM 309 O HOH F 125 11.429 -0.452 11.226 1.00 38.89 O HETATM 310 O HOH F 156 9.476 -9.177 28.225 1.00 18.86 O HETATM 311 O HOH F 173 18.804 2.099 -0.531 1.00 64.09 O HETATM 312 O HOH F 175 12.919 0.807 6.138 1.00 33.48 O HETATM 313 O HOH F 178 17.299 -7.087 -1.123 1.00 38.23 O HETATM 314 O HOH F 183 9.753 -3.206 22.536 1.00 55.85 O HETATM 315 O HOH F 200 9.419 -2.917 16.634 1.00 34.25 O HETATM 316 O HOH F 202 19.530 -1.751 16.211 1.00 71.29 O HETATM 317 O HOH F 209 20.113 -4.988 7.686 1.00 15.20 O HETATM 318 O HOH F 212 8.425 -10.503 20.602 1.00 22.02 O HETATM 319 O HOH F 215 8.340 -12.140 28.495 1.00 61.12 O HETATM 320 O HOH F 220 10.287 -8.094 32.404 1.00 43.27 O HETATM 321 O HOH F 222 10.174 -11.076 26.247 1.00 42.46 O HETATM 322 O HOH F 225 19.062 -7.315 11.268 1.00 39.95 O HETATM 323 O HOH F 227 9.734 -10.739 30.735 1.00 43.63 O HETATM 324 O HOH F 247 12.671 -6.165 2.613 1.00 23.16 O HETATM 325 O HOH F 255 18.030 -5.382 2.777 1.00 48.49 O HETATM 326 O HOH F 276 14.992 -3.149 -3.014 1.00 66.30 O HETATM 327 O HOH F 290 22.099 -4.378 -3.154 1.00 49.28 O HETATM 328 O HOH F 291 11.359 -4.140 28.091 1.00 34.77 O ENDMDL MASTER 21 0 0 0 0 0 0 6 302 2 0 8 END